(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

C27H39NO6 — CID 163078178

IUPAC(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]23)cc1OC
InChIInChI=1S/C27H39NO6/c1-26-8-4-9-27(17-33-27)24(26)13-19-20(25(30)34-23(19)14-26)16-28(10-5-11-29)15-18-6-7-21(31-2)22(12-18)32-3/h6-7,12,19-20,23-24,29H,4-5,8-11,13-17H2,1-3H3/t19-,20-,23+,24+,26+,27-/m0/s1
InChIKeyODXRMYXJGOGYEL-NHSSYGHSSA-N
MW473.61 g/mol
LogP3.42
Rot. Bonds9

About (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one

(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (PubChem CID 163078178) has the molecular formula C27H39NO6 and a molecular weight of 473.61 g/mol. Its IUPAC name is (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.

Molecular Properties

Compound Name(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
PubChem CID163078178
Molecular FormulaC27H39NO6
Molecular Weight473.61 g/mol
Exact Mass473.28
IUPAC Name(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
SMILESCOc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]23)cc1OC
InChIInChI=1S/C27H39NO6/c1-26-8-4-9-27(17-33-27)24(26)13-19-20(25(30)34-23(19)14-26)16-28(10-5-11-29)15-18-6-7-21(31-2)22(12-18)32-3/h6-7,12,19-20,23-24,29H,4-5,8-11,13-17H2,1-3H3/t19-,20-,23+,24+,26+,27-/m0/s1
InChIKeyODXRMYXJGOGYEL-NHSSYGHSSA-N
XLogP3.42
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one with MolForge

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Related Compounds

(3R,3aR,4aR,5R,8aR,9aR)-3-[[benzyl(2-hydroxyethyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7077852
(3R,3aS,4aR,5R,8aR,9aR)-3-[[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163077932
(3S,3aR,4aS,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 99979641
(3S,3aR,4aR,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-[(2S)-2-hydroxypropyl]amino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 40825393
(3S,3aS,4aS,5S,8aR,9aR)-3-[[(2-methoxyphenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163082193
(3R,3aR,4aR,5R,8aR,9aR)-3-[[2-(4-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7078514
(3S,3aR,4aR,5R,8aR,9aR)-3-[[2-(2-methoxyphenyl)ethylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874986
3-[[(4-fluorophenyl)methylamino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 4964903
(3S,3aR,4aR,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 11874951
(3S,3aS,4aS,5R,8aR,9aR)-3-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 163057660
(3S,3aR,4aS,5R,8aR,9aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 40806758
(3R,3aR,4aR,8aR,9aR)-3-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-8a-methyl-5-methylidene-3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-2-one
CID 7078248

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The IUPAC name of (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one (CID 163078178) is (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one.
What is the SMILES notation for (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The canonical SMILES for (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is COc1ccc(CN(CCCO)C[C@@H]2C(=O)O[C@@H]3C[C@@]4(C)CCC[C@]5(CO5)[C@@H]4C[C@@H]23)cc1OC.
What is the InChIKey of (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
The InChIKey is ODXRMYXJGOGYEL-NHSSYGHSSA-N. The full InChI is InChI=1S/C27H39NO6/c1-26-8-4-9-27(17-33-27)24(26)13-19-20(25(30)34-23(19)14-26)16-28(10-5-11-29)15-18-6-7-21(31-2)22(12-18)32-3/h6-7,12,19-20,23-24,29H,4-5,8-11,13-17H2,1-3H3/t19-,20-,23+,24+,26+,27-/m0/s1.
What are the key properties of (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one?
(3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one has a molecular weight of 473.61 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,4aR,5R,8aR,9aR)-3-[[(3,4-dimethoxyphenyl)methyl-(3-hydroxypropyl)amino]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one is sourced from PubChem (CID 163078178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).